846
Mrv0541 02231215032D
36 40 0 0 1 0 999 V2000
2.4287 -0.6672 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4742 -0.8731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9362 -2.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3411 1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2460 0.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7528 -0.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 2.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0555 -0.2347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3411 -0.6472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6266 -0.2347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6637 -0.7851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6266 0.5903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5137 -1.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3294 -1.5340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0555 0.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3411 1.0028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8890 1.0314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8890 -0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7701 0.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1416 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1416 -0.2520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3315 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6423 -1.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9098 1.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6067 1.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1416 2.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3629 1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0849 -0.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0541 -2.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4494 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3629 1.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8076 -1.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6317 -0.8947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1982 0.2603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0617 -2.1374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5694 0.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
16 4 1 1 0 0 0
5 22 2 0 0 0 0
6 28 1 0 0 0 0
7 31 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 1 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 6 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 33 1 1 0 0 0
11 14 1 0 0 0 0
11 22 1 1 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 6 0 0 0
13 14 1 0 0 0 0
14 35 1 1 0 0 0
15 16 1 0 0 0 0
17 20 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 1 0 0 0
18 21 1 0 0 0 0
20 21 1 0 0 0 0
20 27 2 0 0 0 0
21 36 1 1 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
24 26 1 0 0 0 0
26 31 1 0 0 0 0
27 31 1 0 0 0 0
M END
> <DATABASE_ID>
DB00846
> <DATABASE_NAME>
drugbank
> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1
> <INCHI_KEY>
InChIKey=POPFMWWJOGLOIF-XWCQMRHXSA-N
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
45.73639418431752
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_EXACT_MASS>
436.226116993
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C24H33FO6
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-16-one
> <ALOGPS_LOGP>
2.02
> <JCHEM_LOGP>
1.5629681503333333
> <ALOGPS_LOGS>
-3.88
> <JCHEM_MASS>
436.5136
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.813749502050037
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.734889711078953
> <JCHEM_PKA_STRONGEST_BASIC>
-2.847062564082255
> <JCHEM_POLAR_SURFACE_AREA>
93.06
> <JCHEM_REFRACTIVITY>
110.7919
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.78e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
flurandrenolide
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB00846
> <DRUG_GROUPS>
approved
> <GENERIC_NAME>
Flurandrenolide
> <SYNONYMS>
Fludroxicortida; Fludroxicortide; Fludroxycortid; Fludroxycortide; Fludroxycortidum; Flurandrenolone
> <BRANDS>
Cordran; Cordran SP; Drenison; Haelan
$$$$